5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile

C15H12ClF2N3O2 — CID 69351811

IUPAC5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile
SMILESCC(C)n1c(C#N)nc(=O)c(Cl)c1OCc1ccc(F)cc1F
InChIInChI=1S/C15H12ClF2N3O2/c1-8(2)21-12(6-19)20-14(22)13(16)15(21)23-7-9-3-4-10(17)5-11(9)18/h3-5,8H,7H2,1-2H3
InChIKeyGEQTUKHTQRNLFY-UHFFFAOYSA-N
MW339.73 g/mol
LogP3.21
Rot. Bonds4

About 5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile

5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile (PubChem CID 69351811) has the molecular formula C15H12ClF2N3O2 and a molecular weight of 339.73 g/mol. Its IUPAC name is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile
PubChem CID69351811
Molecular FormulaC15H12ClF2N3O2
Molecular Weight339.73 g/mol
Exact Mass339.06
IUPAC Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile
SMILESCC(C)n1c(C#N)nc(=O)c(Cl)c1OCc1ccc(F)cc1F
InChIInChI=1S/C15H12ClF2N3O2/c1-8(2)21-12(6-19)20-14(22)13(16)15(21)23-7-9-3-4-10(17)5-11(9)18/h3-5,8H,7H2,1-2H3
InChIKeyGEQTUKHTQRNLFY-UHFFFAOYSA-N
XLogP3.21
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile?
The IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile (CID 69351811) is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile.
What is the SMILES notation for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile?
The canonical SMILES for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile is CC(C)n1c(C#N)nc(=O)c(Cl)c1OCc1ccc(F)cc1F.
What is the InChIKey of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile?
The InChIKey is GEQTUKHTQRNLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N3O2/c1-8(2)21-12(6-19)20-14(22)13(16)15(21)23-7-9-3-4-10(17)5-11(9)18/h3-5,8H,7H2,1-2H3.
What are the key properties of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile?
5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile has a molecular weight of 339.73 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-4-oxo-1-propan-2-ylpyrimidine-2-carbonitrile is sourced from PubChem (CID 69351811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).